benzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium

C27H32N3O4+ — CID 11880601

IUPACbenzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium
SMILESO=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1C[NH+](Cc1ccccc1)CN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C27H31N3O4/c31-24-20-16-6-7-17(10-16)21(20)25(32)29(24)13-28(12-15-4-2-1-3-5-15)14-30-26(33)22-18-8-9-19(11-18)23(22)27(30)34/h1-5,16-23H,6-14H2/p+1/t16-,17+,18-,19+,20-,21+,22-,23+
InChIKeyLVLGVQQQVNFGMK-DJNYIULYSA-O
MW462.57 g/mol
LogP1.05
Rot. Bonds6

About benzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium

benzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium (PubChem CID 11880601) has the molecular formula C27H32N3O4+ and a molecular weight of 462.57 g/mol. Its IUPAC name is benzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium.

Molecular Properties

Compound Namebenzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium
PubChem CID11880601
Molecular FormulaC27H32N3O4+
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Namebenzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium
SMILESO=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1C[NH+](Cc1ccccc1)CN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C27H31N3O4/c31-24-20-16-6-7-17(10-16)21(20)25(32)29(24)13-28(12-15-4-2-1-3-5-15)14-30-26(33)22-18-8-9-19(11-18)23(22)27(30)34/h1-5,16-23H,6-14H2/p+1/t16-,17+,18-,19+,20-,21+,22-,23+
InChIKeyLVLGVQQQVNFGMK-DJNYIULYSA-O
XLogP1.05
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium?
The IUPAC name of benzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium (CID 11880601) is benzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium.
What is the SMILES notation for benzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium?
The canonical SMILES for benzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium is O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1C[NH+](Cc1ccccc1)CN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of benzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium?
The InChIKey is LVLGVQQQVNFGMK-DJNYIULYSA-O. The full InChI is InChI=1S/C27H31N3O4/c31-24-20-16-6-7-17(10-16)21(20)25(32)29(24)13-28(12-15-4-2-1-3-5-15)14-30-26(33)22-18-8-9-19(11-18)23(22)27(30)34/h1-5,16-23H,6-14H2/p+1/t16-,17+,18-,19+,20-,21+,22-,23+.
What are the key properties of benzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium?
benzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium has a molecular weight of 462.57 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium is sourced from PubChem (CID 11880601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).